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Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo
[Image: see text] We investigate the performance of a class of compact and systematically improvable Jastrow–Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a perturbatively selected configuration interacti...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6096455/ https://www.ncbi.nlm.nih.gov/pubmed/29953810 http://dx.doi.org/10.1021/acs.jctc.8b00393 |